Taurolithocholic acid 3-sulfate disodium salt

Catalog	DGS64936830
CAS	64936-83-0
Structure
Synonyms	3α-Hydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide 3-sulfate
IUPAC Name	disodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
Molecular Weight	607.73
Molecular Formula	C26H43NO8S2Na2
InChI	InChI=1S/C26H45NO8S2.2Na/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3;;/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-;;/m1../s1
InChI Key	YHTVOGLKSGJIDL-RLHFEMFKSA-L
Purity	≥90%
Complexity	1020
Exact Mass	607.22254824
Formal Charge	0
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	1
Isomeric SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C.[Na+].[Na+]
MDL Number	MFCD00055891
Monoisotopic Mass	607.22254824
Rotatable Bond Count	7
Topological Polar Surface Area	170 Ų